Lecture: Introduction to QM/MM - Second part

Overview

Teaching: 30 min
Exercises: 0 min

Questions

• Which are the different QM/MM coupling schemes

• What is the electrostatic embedding?

• What is the electron spill-out phenomenon?

• How are treated the QM-MM long-range interactions in CP2K?

Objectives

• Introduction to the different QM/MM coupling schemes and focus on the one implemented in CP2K

Video, slides and notes

This lecture is being provided as a pre-recorded presentation

The slides of the lecture can be found here.
The notes with the audio transcription of the lecture are available here.

Key Points